benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole

C207H322N22O4S2 — CID 163555103

IUPACbenzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole
SMILESC1=CCN=C1.C=C1C=CC=CN1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1(c2ccccc2)CC1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cnoc2c1.CC(C)(C)c1cccc2oncc12.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncn2ccccc12.CC(C)(C)c1noc2ccccc12.c1c[nH]cn1.c1ccccc1.c1ccccc1.c1ccn2ccnc2c1.c1ccn2nccc2c1.c1ccncc1.c1ccnnc1.c1cnc2occc2c1.c1cnccn1
InChIInChI=1S/C13H18.C12H15N.C11H14N2.3C11H13NO.2C7H6N2.C7H5NO.2C7H11NS.C6H7N.2C6H6.C5H5N.13C5H12.2C4H4N2.C4H5N.C3H4N2/c1-12(2,3)13(9-10-13)11-7-5-4-6-8-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)10-9-6-4-5-7-13(9)8-12-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)9-5-4-6-10-8(9)7-12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-2-6-9-7(3-1)4-5-8-9;1-2-5-9-6-4-8-7(9)3-1;1-2-6-3-5-9-7(6)8-4-1;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6-4-2-3-5-7-6;3*1-2-4-6-5-3-1;13*1-5(2,3)4;1-2-6-4-3-5-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1/h4-8H,9-10H2,1-3H3;4-8,13H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3;2*1-6H;1-5H;2*4-5H,1-3H3;2-5,7H,1H2;2*1-6H;1-5H;13*1-4H3;2*1-4H;1-3H,4H2;1-3H,(H,4,5)
InChIKeyFMISXVSFIXLSIQ-UHFFFAOYSA-N
MW3247.14 g/mol
LogP62.91
Rot. Bonds1

About benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole

benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole (PubChem CID 163555103) has the molecular formula C207H322N22O4S2 and a molecular weight of 3247.14 g/mol. Its IUPAC name is benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole.

Molecular Properties

Compound Namebenzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole
PubChem CID163555103
Molecular FormulaC207H322N22O4S2
Molecular Weight3247.14 g/mol
Exact Mass3244.51
IUPAC Namebenzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole
SMILESC1=CCN=C1.C=C1C=CC=CN1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1(c2ccccc2)CC1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cnoc2c1.CC(C)(C)c1cccc2oncc12.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncn2ccccc12.CC(C)(C)c1noc2ccccc12.c1c[nH]cn1.c1ccccc1.c1ccccc1.c1ccn2ccnc2c1.c1ccn2nccc2c1.c1ccncc1.c1ccnnc1.c1cnc2occc2c1.c1cnccn1
InChIInChI=1S/C13H18.C12H15N.C11H14N2.3C11H13NO.2C7H6N2.C7H5NO.2C7H11NS.C6H7N.2C6H6.C5H5N.13C5H12.2C4H4N2.C4H5N.C3H4N2/c1-12(2,3)13(9-10-13)11-7-5-4-6-8-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)10-9-6-4-5-7-13(9)8-12-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)9-5-4-6-10-8(9)7-12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-2-6-9-7(3-1)4-5-8-9;1-2-5-9-6-4-8-7(9)3-1;1-2-6-3-5-9-7(6)8-4-1;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6-4-2-3-5-7-6;3*1-2-4-6-5-3-1;13*1-5(2,3)4;1-2-6-4-3-5-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1/h4-8H,9-10H2,1-3H3;4-8,13H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3;2*1-6H;1-5H;2*4-5H,1-3H3;2-5,7H,1H2;2*1-6H;1-5H;13*1-4H3;2*1-4H;1-3H,4H2;1-3H,(H,4,5)
InChIKeyFMISXVSFIXLSIQ-UHFFFAOYSA-N
XLogP62.91
TPSA315.11 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds1
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003247.14
LogP ≤ 562.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;heptakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;2H-imidazole;1H-pyrazole;pyrazolo[1,5-a]pyridine;pyridazine;pyridine
CID 160565662
tert-butylbenzene;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-1,3-thiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;hexakis(2,2-dimethylpropane);1H-imidazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;2H-pyrrole;[1,3]thiazolo[5,4-b]pyridine
CID 163537637
1H-benzimidazole;1-benzofuran;2-benzofuran;1,2-benzothiazole;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;2,1-benzoxazole;5H-cyclopenta[b]pyridine;5H-cyclopenta[c]pyridine;furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[3,4-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;furo[3,4-c]pyridine;furo[3,4-d]pyrimidine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;bis(1H-indazole);1H-indole;2H-isoindole;[1,2]oxazolo[3,4-b]pyridine;[1,2]oxazolo[5,4-b]pyridine;pyrazolo[1,5-a]pyridine;bis(1H-pyrazolo[5,4-b]pyridine);pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;1H-pyrrolo[2,3-c]pyridine;2H-pyrrolo[3,4-c]pyridine;pyrrolo[1,2-c]pyrimidine;6H-pyrrolo[3,4-d]pyrimidine;[1,2]thiazolo[5,4-b]pyridine;thieno[2,3-b]pyridine;thieno[3,2-b]pyridine;thieno[3,4-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thieno[3,4-c]pyridine;thieno[3,4-d]pyrimidine
CID 160594777
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;tris(6H-cyclopenta[d]pyrimidine);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-indole;tris(2H-indole);indolizine;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;1H-pyrrolo[2,3-b]pyridine;tris(2H-pyrrolo[2,3-b]pyridine);pyrrolo[1,2-c]pyrimidine;thieno[2,3-b]pyridine
CID 158522517
bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);benzene;cyclohexa-2,4-dien-1-one;cyclopenta-1,3-diene;1,4-dihydroindol-7-one;5,7-dimethylimidazo[1,2-c]pyrimidine;furo[3,2-b]pyridine;1H-imidazo[4,5-b]pyridine;6-methyl-[1,2,4]triazolo[1,5-a]pyrazine;7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;naphthalene;pyrazolo[1,5-a]pyridine;pyridine;1H-pyrrolo[3,2-b]pyridine;quinoline;thieno[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine
CID 162273810
tert-butylbenzene;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-benzoxazole;2-tert-butyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine;2-tert-butyl-6,7-dihydro-4H-pyrano[3,4-d][1,3]thiazole;2-tert-butyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;2-tert-butylfuran;2-tert-butylimidazo[1,2-a]pyridine;2-tert-butylimidazo[1,2-b]pyridazine;2-tert-butyl-1H-imidazo[4,5-b]pyridine;bis(5-tert-butyl-1H-imidazole);4-tert-butyloxane;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;3-tert-butyloxolane;2-tert-butylpyrazine;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyrazolo[1,5-a]pyridine);3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine;4-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 158043073
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2,3-dihydro-1H-indene;furan;imidazo[1,2-a]pyridine;methane;bis(piperidine);pyrazine;3H-pyrazole;pyridazine;bis(pyridine);1H-pyrrole;pyrrolidine;quinoline;bis(1,3-thiazole);thiophene
CID 161130024
3aH-benzotriazole;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;4H-1,4-benzoxazin-3-one;1,2-benzoxazole;1,3-benzoxazole;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indole;3,4-dihydro-1H-quinolin-2-one;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;isoquinoline;1,5-naphthyridine;1,8-naphthyridine;pyrazolo[1,5-a]pyridine;1H-pyrazolo[5,4-b]pyridine;pyrido[2,3-b]pyrazine;bis(1H-pyrrolo[2,3-b]pyridine);1H-pyrrolo[3,2-b]pyridine;quinoline;1H-quinolin-2-one;quinoxaline;1,2,3,4-tetrahydroquinoline;thieno[2,3-b]pyridine
CID 161316142
1H-benzimidazole;1,3-benzothiazole;imidazo[1,2-a]pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;bis(pyridine);bis(1H-pyridin-2-one);pyrimidine;quinoline;quinoxaline;1,2,4-triazine;[1,2,4]triazolo[1,5-a]pyridine
CID 159128261
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1-benzothiophene;5-tert-butyl-2,3-dihydro-1H-benzimidazole;5-tert-butyl-1H-indole;5-tert-butylindolizine;5-tert-butylisoquinoline;6-tert-butylquinoxaline;2-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyrazine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-c]pyridine;2-tert-butylthieno[2,3-b]pyridine;7-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-methyl-[1,3]thiazolo[5,4-c]pyridine
CID 162006352
bis(6H-cyclopenta[c]pyridazine);5H-cyclopenta[d]pyrimidine;tris(6H-cyclopenta[d]pyrimidine);furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;pyrazolo[1,5-a]pyrazine;pyrazolo[1,5-a]pyridine;pyrazolo[1,5-a]pyrimidine;pyrazolo[1,5-b]pyridazine;pyrazolo[1,5-c]pyrimidine;pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-a][1,3,5]triazine;5H-pyrrolo[2,3-b]pyrazine;pyrrolo[1,2-b]pyridazine;pyrrolo[1,2-b][1,2,4]triazine;7H-pyrrolo[2,3-c]pyridazine;pyrrolo[1,2-c]pyrimidine;pyrrolo[2,1-c][1,2,4]triazine;bis(1H-pyrrolo[2,3-d]pyridazine);5H-pyrrolo[3,2-d]pyrimidine;bis(7H-pyrrolo[2,3-d]pyrimidine);pyrrolo[1,2-d][1,2,4]triazine;pyrrolo[2,1-f][1,2,4]triazine;thieno[2,3-d]pyridazine;thieno[2,3-d]pyrimidine;thieno[3,2-d]pyrimidine;[1,2,4]triazolo[1,5-a]pyridine
CID 158796974
benzene;1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1,2-benzoxazole;cyclopenta-1,3-diene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydrofuro[2,3-b]pyridine;2,3-dihydrofuro[3,2-b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;2,3-dihydrofuro[3,2-c]pyridine;3,4-dihydro-1H-isochromene;7,8-dihydro-6H-pyrano[2,3-b]pyrazine;3,4-dihydro-2H-pyrano[2,3-b]pyridine;3,4-dihydro-2H-pyrano[3,2-b]pyridine;6,7-dihydro-5H-pyrano[2,3-c]pyridazine;7,8-dihydro-6H-pyrano[3,2-c]pyridazine;3,4-dihydro-2H-pyrano[2,3-c]pyridine;3,4-dihydro-2H-pyrano[3,2-c]pyridine;5,6-dihydro-4H-pyrano[3,2-d][1,2]oxazole;6,7-dihydro-5H-pyrano[2,3-d][1,2]oxazole;3,4-dihydro-2H-pyrano[2,3-d]pyridazine;6,7-dihydro-5H-pyrano[2,3-d]pyrimidine;7,8-dihydro-6H-pyrano[3,2-d]pyrimidine;furan;1-hydroxypyridin-1-ium;imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,2-c]pyrimidine;1H-indazole;1H-indole;indolizine;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxolane;pyrazine;1H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;3H-pyrrole;pyrrolo[1,2-b]pyridazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;quinoline;1,4,5,6-tetrahydropyrano[3,2-d]pyrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
CID 160684583

Frequently Asked Questions

What is the IUPAC name of benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole?
The IUPAC name of benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole (CID 163555103) is benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole.
What is the SMILES notation for benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole?
The canonical SMILES for benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole is C1=CCN=C1.C=C1C=CC=CN1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1(c2ccccc2)CC1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cnoc2c1.CC(C)(C)c1cccc2oncc12.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncn2ccccc12.CC(C)(C)c1noc2ccccc12.c1c[nH]cn1.c1ccccc1.c1ccccc1.c1ccn2ccnc2c1.c1ccn2nccc2c1.c1ccncc1.c1ccnnc1.c1cnc2occc2c1.c1cnccn1.
What is the InChIKey of benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole?
The InChIKey is FMISXVSFIXLSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C12H15N.C11H14N2.3C11H13NO.2C7H6N2.C7H5NO.2C7H11NS.C6H7N.2C6H6.C5H5N.13C5H12.2C4H4N2.C4H5N.C3H4N2/c1-12(2,3)13(9-10-13)11-7-5-4-6-8-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)10-9-6-4-5-7-13(9)8-12-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)9-5-4-6-10-8(9)7-12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-2-6-9-7(3-1)4-5-8-9;1-2-5-9-6-4-8-7(9)3-1;1-2-6-3-5-9-7(6)8-4-1;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-6-4-2-3-5-7-6;3*1-2-4-6-5-3-1;13*1-5(2,3)4;1-2-6-4-3-5-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1/h4-8H,9-10H2,1-3H3;4-8,13H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3;2*1-6H;1-5H;2*4-5H,1-3H3;2-5,7H,1H2;2*1-6H;1-5H;13*1-4H3;2*1-4H;1-3H,4H2;1-3H,(H,4,5).
What are the key properties of benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole?
benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole has a molecular weight of 3247.14 g/mol, XLogP of 62.91, 1 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-tert-butyl-1,2-benzoxazole;4-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,2-benzoxazole;(1-tert-butylcyclopropyl)benzene;1-tert-butylimidazo[1,5-a]pyridine;6-tert-butyl-1H-indole;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;tridecakis(2,2-dimethylpropane);furo[2,3-b]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;2-methylidene-1H-pyridine;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;2H-pyrrole is sourced from PubChem (CID 163555103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).